GENERAL INFO

Title: 000228065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl5F3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2752.54492180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 1.3933 -1.1858 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9509 -103.7525 -101.5053 -0.1450 -0.0857 0.3444

JOB |

Energies

Energy Value Units
SCF Done: -2752.54487593 Eh
Zero-point correction 0.058599 Eh
Thermal correction to Energy 0.071977 Eh
Thermal correction to Enthalpy 0.072921 Eh
Thermal correction to Gibbs Free Energy 0.016770 Eh
Sum of electronic and zero-point Energies -2752.486277 Eh
Sum of electronic and thermal Energies -2752.472899 Eh
Sum of electronic and thermal Enthalpies -2752.471955 Eh
Sum of electronic and thermal Free Energies -2752.528106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 -1.8443 -0.8286 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8721 -105.0656 -101.4419 -1.3487 0.1975 0.0095

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